3-(3-aminophenyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 268695
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: C(=O)(Nc1cc(N)ccc1)NCc1ccncc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)NCc1ccncc1
• InChI: InChI=1S/C13H14N4O/c14-11-2-1-3-12(8-11)17-13(18)16-9-10-4-6-15-7-5-10/h1-8H,9,14H2,(H2,16,17,18)
• InChIKey: YUOZHKNBWCCBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(3-aminophenyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: 3-(3-aminophenyl)-1-(pyridin-4-ylmethyl)urea

Database IDs

• MDL Number: MFCD11118523
• PubChem SID: 164324605
• PubChem CID: 29046065

CALCULATED PROPERTIES

• Polarizability: 26.17441 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.450914
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.66055095
• LogD (pH = 7.4): 0.7772292
• Log P: 0.7789615
• Molar Refractivity: 71.6505 cm^3

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%